1-[2-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]ethyl]naphthalene-2-sulfonamide

C29H27N3O4S2 — CID 69444385

About 1-[2-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]ethyl]naphthalene-2-sulfonamide

1-[2-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]ethyl]naphthalene-2-sulfonamide (PubChem CID 69444385) has the molecular formula C29H27N3O4S2 and a molecular weight of 545.69 g/mol. Its IUPAC name is 1-[2-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]ethyl]naphthalene-2-sulfonamide.

Molecular Properties

• Compound Name: 1-[2-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]ethyl]naphthalene-2-sulfonamide
• PubChem CID: 69444385
• Molecular Formula: C29H27N3O4S2
• Molecular Weight: 545.69 g/mol
• Exact Mass: 545.14
• IUPAC Name: 1-[2-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]ethyl]naphthalene-2-sulfonamide
• SMILES: COc1ccc(-c2nc(SCCc3c(S(N)(=O)=O)ccc4ccccc34)[nH]c2-c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C29H27N3O4S2/c1-35-22-12-7-20(8-13-22)27-28(21-9-14-23(36-2)15-10-21)32-29(31-27)37-18-17-25-24-6-4-3-5-19(24)11-16-26(25)38(30,33)34/h3-16H,17-18H2,1-2H3,(H,31,32)(H2,30,33,34)
• InChIKey: IWOBZCZLKNDJCR-UHFFFAOYSA-N
• XLogP: 5.90
• TPSA: 107.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.69
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]ethyl]naphthalene-2-sulfonamide?

The IUPAC name of 1-[2-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]ethyl]naphthalene-2-sulfonamide (CID 69444385) is 1-[2-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]ethyl]naphthalene-2-sulfonamide.

What is the SMILES notation for 1-[2-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]ethyl]naphthalene-2-sulfonamide?

The canonical SMILES for 1-[2-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]ethyl]naphthalene-2-sulfonamide is COc1ccc(-c2nc(SCCc3c(S(N)(=O)=O)ccc4ccccc34)[nH]c2-c2ccc(OC)cc2)cc1.

What is the InChIKey of 1-[2-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]ethyl]naphthalene-2-sulfonamide?

The InChIKey is IWOBZCZLKNDJCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N3O4S2/c1-35-22-12-7-20(8-13-22)27-28(21-9-14-23(36-2)15-10-21)32-29(31-27)37-18-17-25-24-6-4-3-5-19(24)11-16-26(25)38(30,33)34/h3-16H,17-18H2,1-2H3,(H,31,32)(H2,30,33,34).

What are the key properties of 1-[2-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]ethyl]naphthalene-2-sulfonamide?

1-[2-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]ethyl]naphthalene-2-sulfonamide has a molecular weight of 545.69 g/mol, XLogP of 5.90, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]ethyl]naphthalene-2-sulfonamide is sourced from PubChem (CID 69444385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).